ChemSpider 2D Image | 1-boc-(4-benzyl)piperazine | C16H24N2O2

1-boc-(4-benzyl)piperazine

  • Molecular FormulaC16H24N2O2
  • Average mass276.374 Da
  • Monoisotopic mass276.183777 Da
  • ChemSpider ID507913

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-boc-(4-benzyl)piperazine
1-Piperazinecarboxylic acid, 4-(phenylmethyl)-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 4-benzyl-1-piperazinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-benzyl-1-piperazincarboxylat [German] [ACD/IUPAC Name]
4-Benzyl-1-pipérazinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
57260-70-5 [RN]
MFCD00075603 [MDL number]
tert-butyl 4-benzylpiperazine-1-carboxylate
[57260-70-5] [RN]
1-​benzyl-​4-​boc-​piperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

374830_ALDRICH [DBID]
CCRIS 4693 [DBID]
e2 [DBID]
Maybridge4_002104 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 362.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.9±3.0 kJ/mol
Flash Point: 173.1±25.9 °C
Index of Refraction: 1.539
Molar Refractivity: 79.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 20.21
ACD/KOC (pH 5.5): 186.17
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 101.83
ACD/KOC (pH 7.4): 938.21
Polar Surface Area: 33 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 254.1±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000113 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  451.1
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  827.35 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.190E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -9.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.387
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4344
   Biowin2 (Non-Linear Model)     :   0.1137
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0968  (months      )
   Biowin4 (Primary Survey Model) :   3.2061  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1053
   Biowin6 (MITI Non-Linear Model):   0.0181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5581
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0151 Pa (0.000113 mm Hg)
  Log Koa (Koawin est  ): 12.387
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000199 
       Octanol/air (Koa) model:  0.598 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00714 
       Mackay model           :  0.0157 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.3335 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.058 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9911
      Log Koc:  3.996 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.578E-015  L/mol-sec
  Kb Half-Life at pH 8: 8.519E+012  years  
  Kb Half-Life at pH 7: 8.519E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.625 (BCF = 42.22)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.27E+007  hours   (3.862E+006 days)
    Half-Life from Model Lake : 1.011E+009  hours   (4.214E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.37e-005       2.12         1000       
   Water     10.6            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.279           1.3e+004     0          
     Persistence Time: 2.69e+003 hr

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